CID 457028

1,4-bis(4-bromophenyl)-2-methyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C18H13Br2NO2
SMILES
CC1=C(C(=CN1C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C18H13Br2NO2/c1-11-17(18(22)23)16(12-2-4-13(19)5-3-12)10-21(11)15-8-6-14(20)7-9-15/h2-10H,1H3,(H,22,23)
InChIKey
HIXDTSSGPFLMSX-UHFFFAOYSA-N
Compound name
1,4-bis(4-bromophenyl)-2-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.9313 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.93858 176.3
[M+Na]+ 455.92052 186.8
[M-H]- 431.92402 186.4
[M+NH4]+ 450.96512 191.0
[M+K]+ 471.89446 171.4
[M+H-H2O]+ 415.92856 183.5
[M+HCOO]- 477.92950 190.7
[M+CH3COO]- 491.94515 188.6
[M+Na-2H]- 453.90597 178.0
[M]+ 432.93075 210.8
[M]- 432.93185 210.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.